{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T21:44:50Z","timestamp":1775771090039,"version":"3.50.1"},"reference-count":65,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2022,5,21]],"date-time":"2022-05-21T00:00:00Z","timestamp":1653091200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (FCT)","doi-asserted-by":"publisher","award":["SFRH\/BD\/132384\/2017"],"award-info":[{"award-number":["SFRH\/BD\/132384\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (FCT)","doi-asserted-by":"publisher","award":["SFRH\/BPD\/101419\/2014"],"award-info":[{"award-number":["SFRH\/BPD\/101419\/2014"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (FCT)","doi-asserted-by":"publisher","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"European Union (EU)","doi-asserted-by":"publisher","award":["SFRH\/BD\/132384\/2017"],"award-info":[{"award-number":["SFRH\/BD\/132384\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"European Union (EU)","doi-asserted-by":"publisher","award":["SFRH\/BPD\/101419\/2014"],"award-info":[{"award-number":["SFRH\/BPD\/101419\/2014"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"European Union (EU)","doi-asserted-by":"publisher","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Fundo Social Europeu (FSE) and Minist\u00e9rio da Ci\u00eancia, Tecnologia e Ensino Superior (MCTES)","award":["SFRH\/BD\/132384\/2017"],"award-info":[{"award-number":["SFRH\/BD\/132384\/2017"]}]},{"name":"Fundo Social Europeu (FSE) and Minist\u00e9rio da Ci\u00eancia, Tecnologia e Ensino Superior (MCTES)","award":["SFRH\/BPD\/101419\/2014"],"award-info":[{"award-number":["SFRH\/BPD\/101419\/2014"]}]},{"name":"Fundo Social Europeu (FSE) and Minist\u00e9rio da Ci\u00eancia, Tecnologia e Ensino Superior (MCTES)","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}]},{"name":"Fundo Europeu de Desenvolvimento Regional (FEDER)","award":["SFRH\/BD\/132384\/2017"],"award-info":[{"award-number":["SFRH\/BD\/132384\/2017"]}]},{"name":"Fundo Europeu de Desenvolvimento Regional (FEDER)","award":["SFRH\/BPD\/101419\/2014"],"award-info":[{"award-number":["SFRH\/BPD\/101419\/2014"]}]},{"name":"Fundo Europeu de Desenvolvimento Regional (FEDER)","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}]},{"name":"LAQV-REQUIMTE","award":["SFRH\/BD\/132384\/2017"],"award-info":[{"award-number":["SFRH\/BD\/132384\/2017"]}]},{"name":"LAQV-REQUIMTE","award":["SFRH\/BPD\/101419\/2014"],"award-info":[{"award-number":["SFRH\/BPD\/101419\/2014"]}]},{"name":"LAQV-REQUIMTE","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>A novel molecularly imprinted polymer (MIP) has been developed based on a simple and sustainable strategy for the selective determination of citalopram (CTL) using screen-printed carbon electrodes (SPCEs). The MIP layer was prepared by electrochemical in situ polymerization of the 3-amino-4 hydroxybenzoic acid (AHBA) functional monomer and CTL as a template molecule. To simulate the polymerization mixture and predict the most suitable ratio between the template and functional monomer, computational studies, namely molecular dynamics (MD) simulations, were carried out. During the experimental preparation process, essential parameters controlling the performance of the MIP sensor, including CTL:AHBA concentration, number of polymerization cycles, and square wave voltammetry (SWV) frequency were investigated and optimized. The electrochemical characteristics of the prepared MIP sensor were evaluated by both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Based on the optimal conditions, a linear electrochemical response of the sensor was obtained by SWV measurements from 0.1 to 1.25 \u00b5mol L\u22121 with a limit of detection (LOD) of 0.162 \u00b5mol L\u22121 (S\/N = 3). Moreover, the MIP sensor revealed excellent CTL selectivity against very close analogues, as well as high imprinting factor of 22. Its applicability in spiked river water samples demonstrated its potential for adequate monitoring of CTL. This sensor offers a facile strategy to achieve portability while expressing a willingness to care for the environment.<\/jats:p>","DOI":"10.3390\/molecules27103315","type":"journal-article","created":{"date-parts":[[2022,5,21]],"date-time":"2022-05-21T09:18:08Z","timestamp":1653124688000},"page":"3315","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5209-668X","authenticated-orcid":false,"given":"Patr\u00edcia","family":"Rebelo","sequence":"first","affiliation":[{"name":"REQUIMTE, LAQV, Instituto Superior de Engenharia do Porto, Instituto Polit\u00e9cnico do Porto, Rua Dr. Ant\u00f3nio Bernardino de Almeida 431, 4200-072 Porto, Portugal"},{"name":"REQUIMTE, LAQV, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4619-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8366-0490","authenticated-orcid":false,"given":"Jo\u00e3o G.","family":"Pacheco","sequence":"additional","affiliation":[{"name":"REQUIMTE, LAQV, Instituto Superior de Engenharia do Porto, Instituto Polit\u00e9cnico do Porto, Rua Dr. Ant\u00f3nio Bernardino de Almeida 431, 4200-072 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2921-5155","authenticated-orcid":false,"given":"Iuliia V.","family":"Voroshylova","sequence":"additional","affiliation":[{"name":"REQUIMTE, LAQV, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4619-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6854-7262","authenticated-orcid":false,"given":"Isabel","family":"Seguro","sequence":"additional","affiliation":[{"name":"REQUIMTE, LAQV, Instituto Superior de Engenharia do Porto, Instituto Polit\u00e9cnico do Porto, Rua Dr. Ant\u00f3nio Bernardino de Almeida 431, 4200-072 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"Maria Nat\u00e1lia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"REQUIMTE, LAQV, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4619-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3924-776X","authenticated-orcid":false,"given":"Cristina","family":"Delerue-Matos","sequence":"additional","affiliation":[{"name":"REQUIMTE, LAQV, Instituto Superior de Engenharia do Porto, Instituto Polit\u00e9cnico do Porto, Rua Dr. Ant\u00f3nio Bernardino de Almeida 431, 4200-072 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,21]]},"reference":[{"key":"ref_1","unstructured":"OECD (2017). Health at a Glance 2017: OECD Indicators, OECD Publication."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"149825","DOI":"10.1016\/j.scitotenv.2021.149825","article-title":"Photodegradation of three antidepressants in natural waters: Important roles of dissolved organic matter and nitrate","volume":"802","author":"Guo","year":"2022","journal-title":"Sci. Total Environ."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Fernandes, J.P., Almeida, C.M.R., Salgado, M.A., Carvalho, M.F., and Mucha, A.P. (2021). Pharmaceutical compounds in aquatic environments\u2014 occurrence, fate and bioremediation prospective. Toxics, 9.","DOI":"10.3390\/toxics9100257"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"124729","DOI":"10.1016\/j.chemosphere.2019.124729","article-title":"Antibiotics and antidepressants occurrence in surface waters and sediments collected in the north of Portugal","volume":"239","author":"Fernandes","year":"2020","journal-title":"Chemosphere"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"143722","DOI":"10.1016\/j.scitotenv.2020.143722","article-title":"Antidepressant drugs as emerging contaminants: Occurrence in urban and non-urban waters and analytical methods for their detection","volume":"757","author":"Barocio","year":"2021","journal-title":"Sci. Total Environ."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"103680","DOI":"10.1016\/j.jconhyd.2020.103680","article-title":"Competitive and synergic sorption of carbamazepine, citalopram, clindamycin, fexofenadine, irbesartan and sulfamethoxazole in seven soils","volume":"234","author":"Klement","year":"2020","journal-title":"J. Contam. Hydrol."},{"key":"ref_7","unstructured":"OECD (2021). Health at a Glance 2021: OECD Indicators, OECD Publication."},{"key":"ref_8","doi-asserted-by":"crossref","unstructured":"Fernandes, S., Sosa-Napolskij, M., Lobo, G., and Silva, I. (2021). Impact of the COVID-19 pandemic in the Portuguese population: Consumption of alcohol, stimulant drinks, illegal substances, and pharmaceuticals. PLoS ONE, 16.","DOI":"10.1371\/journal.pone.0260322"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"791","DOI":"10.5498\/wjp.v11.i10.791","article-title":"Environmental pollution with psychiatric drugs","volume":"11","author":"Argaluza","year":"2021","journal-title":"World J. Psychiatry"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"e8765","DOI":"10.7717\/peerj.8765","article-title":"Impact of the antidepressant citalopram on the behaviour of two different life stages of brown trout","volume":"2020","author":"Ziegler","year":"2020","journal-title":"PeerJ"},{"key":"ref_11","first-page":"241","article-title":"Citalopram\u2014A review of pharmacological and clinical effects","volume":"25","author":"Aleksic","year":"2000","journal-title":"J. Psychiatry Neurosci."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"495","DOI":"10.15171\/apb.2017.061","article-title":"Chirality of modern antidepressants: An overview","volume":"7","author":"Hancu","year":"2017","journal-title":"Adv. Pharm. Bull."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"184","DOI":"10.1007\/s00604-021-04835-9","article-title":"A voltammetric sensor based on mixed proton-electron conducting composite including metal-organic framework JUK-2 for determination of citalopram","volume":"188","author":"Madej","year":"2021","journal-title":"Microchim. Acta"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1016\/j.chroma.2005.03.016","article-title":"Enantiomeric determination, validation and robustness studies of racemic citalopram in pharmaceutical formulations by capillary electrophoresis","volume":"1072","year":"2005","journal-title":"J. Chromatogr. A"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1016\/j.chroma.2006.02.091","article-title":"Selective serotonin reuptake inhibitors in sewage influents and effluents from Troms\u00f8, Norway","volume":"1115","author":"Vasskog","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.npep.2019.02.002","article-title":"Are neuropeptides relevant for the mechanism of action of SSRIs?","volume":"75","author":"Obuchowicz","year":"2019","journal-title":"Neuropeptides"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1007\/s10517-021-05120-8","article-title":"Acute Administration of Imipramine and Citalopram Increases Activity of Striatal-Enriched Tyrosine Protein Phosphatase (STEP) in Brain of Zebrafish Danio rerio","volume":"170","author":"Kulikova","year":"2021","journal-title":"Bull. Exp. Biol. Med."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"e03527","DOI":"10.1002\/ecs2.3527","article-title":"Exposure to a common antidepressant alters crayfish behavior and has potential subsequent ecosystem impacts","volume":"12","author":"Reisinger","year":"2021","journal-title":"Ecosphere"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"e10642","DOI":"10.7717\/peerj.10642","article-title":"Effects of pharmaceutically active compounds (PhACs) on fish body and scale shape in natural waters","volume":"9","author":"Staszny","year":"2021","journal-title":"PeerJ"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1020","DOI":"10.1039\/C8EM00077H","article-title":"Occurrence and source analysis of selected antidepressants and their metabolites in municipal wastewater and receiving surface water","volume":"20","author":"Ma","year":"2018","journal-title":"Environ. Sci. Process. Impacts"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"438","DOI":"10.1016\/j.chemosphere.2019.02.040","article-title":"The detection of drugs of abuse and pharmaceuticals in drinking water using solid-phase extraction and liquid chromatography-mass spectrometry","volume":"223","author":"Peng","year":"2019","journal-title":"Chemosphere"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"462215","DOI":"10.1016\/j.chroma.2021.462215","article-title":"Sensitive determination of Fluoxetine and Citalopram antidepressants in urine and wastewater samples by liquid chromatography coupled with photodiode array detector","volume":"1648","author":"Ulusoy","year":"2021","journal-title":"J. Chromatogr. A"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1907","DOI":"10.1080\/00032710600721712","article-title":"Electrochemical determination of citalopram by adsorptive stripping voltammetry-determination in pharmaceutical products","volume":"39","author":"Nouws","year":"2006","journal-title":"Anal. Lett."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"2171","DOI":"10.1080\/00032710802238069","article-title":"Static and hydrodynamic monitoring of citalopram based on its electro-oxidation behavior at a glassy-carbon surface","volume":"41","author":"Nouws","year":"2008","journal-title":"Anal. Lett."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1016\/j.colsurfa.2013.06.007","article-title":"Bismuth (III) oxide\/glassy carbon sensor for sensing of antidepressant drug escitalopram in micellar media","volume":"436","author":"Jain","year":"2013","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1016\/j.msec.2015.10.088","article-title":"Construction of novel sensitive electrochemical sensor for electro-oxidation and determination of citalopram based on zinc oxide nanoparticles and multi-walled carbon nanotubes","volume":"59","author":"Ghaedi","year":"2016","journal-title":"Mater. Sci. Eng. C"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"480","DOI":"10.1016\/j.msec.2016.01.066","article-title":"A novel voltammetric sensor for citalopram based on multiwall carbon nanotube\/(poly(p-aminobenzene sulfonic acid)\/\u03b2-cyclodextrin)","volume":"62","author":"Gholivand","year":"2016","journal-title":"Mater. Sci. Eng. C"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/j.jelechem.2016.08.022","article-title":"Electrochemical determination of citalopram on new Schiff base functionalized magnetic Fe3O4 nanoparticle\/MWCNTs modified glassy carbon electrode","volume":"780","author":"Keypour","year":"2016","journal-title":"J. Electroanal. Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1016\/j.msec.2016.07.025","article-title":"Fabrication a new modified electrochemical sensor based on Au\u2013Pd bimetallic nanoparticle decorated graphene for citalopram determination","volume":"69","author":"Daneshvar","year":"2016","journal-title":"Mater. Sci. Eng. C"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"H359","DOI":"10.1149\/2.1291908jes","article-title":"Selective and Highly Sensitive Voltammetric Determination of Citalopram with Glassy Carbon Electrode","volume":"166","author":"Madej","year":"2019","journal-title":"J. Electrochem. Soc."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"112719","DOI":"10.1016\/j.bios.2020.112719","article-title":"Molecularly imprinted polymer-based electrochemical sensors for environmental analysis","volume":"172","author":"Rebelo","year":"2021","journal-title":"Biosens. Bioelectron."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"12568","DOI":"10.1016\/j.jmrt.2020.08.052","article-title":"Molecularly imprinted polymers for electrochemical detection and analysis: Progress and perspectives","volume":"9","author":"Cui","year":"2020","journal-title":"J. Mater. Res. Technol."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"e00144","DOI":"10.1016\/j.teac.2021.e00144","article-title":"Molecularly imprinted polymer-carbon paste electrode (MIP-CPE)-based sensors for the sensitive detection of organic and inorganic environmental pollutants: A review","volume":"32","author":"Mostafiz","year":"2021","journal-title":"Trends Environ. Anal. Chem."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"100640","DOI":"10.1016\/j.coelec.2020.09.007","article-title":"Electropolymerized molecularly imprinted polymers: Perceptions based on recent literature for soon-to-be world-class scientists","volume":"25","year":"2021","journal-title":"Curr. Opin. Electrochem."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"e2000026","DOI":"10.1002\/elsa.202000026","article-title":"Molecularly imprinted polymers ( MIPs ) based electrochemical sensors for the determination of catecholamine neurotransmitters\u2014Review","volume":"1","author":"Elugoke","year":"2021","journal-title":"Electrochem. Sci. Adv."},{"key":"ref_36","doi-asserted-by":"crossref","unstructured":"Seguro, I., Pacheco, J.G., and Delerue-Matos, C. (2021). Low cost, easy to prepare and disposable electrochemical molecularly imprinted sensor for diclofenac detection. Sensors, 21.","DOI":"10.3390\/s21061975"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1486","DOI":"10.1039\/C9AY02566A","article-title":"Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode","volume":"12","author":"Rebelo","year":"2020","journal-title":"Anal. Methods"},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"Del Sole, R., Mele, G., Bloise, E., and Mergola, L. (2021). Green Aspects in Molecularly Imprinted Polymers by Biomass Waste Utilization. Polymers, 13.","DOI":"10.3390\/polym13152430"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jsps.2018.07.011","article-title":"Evolution of green chemistry and its multidimensional impacts: A review","volume":"27","author":"Rechelo","year":"2019","journal-title":"Saudi Pharm. J."},{"key":"ref_40","doi-asserted-by":"crossref","unstructured":"Viveiros, R., Rebocho, S., and Casimiro, T. (2018). Green strategies for molecularly imprinted polymer development. Polymers, 10.","DOI":"10.3390\/polym10030306"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.aca.2016.07.027","article-title":"Computational approaches in the design of synthetic receptors\u2014A review","volume":"936","author":"Cowen","year":"2016","journal-title":"Anal. Chim. Acta"},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Suryana, S., Rosandi, Y., and Hasanah, A.N. (2021). An update on molecularly imprinted polymer design through a computational approach to produce molecular recognition material with enhanced analytical performance. Molecules, 26.","DOI":"10.3390\/molecules26071891"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"129112","DOI":"10.1016\/j.snb.2020.129112","article-title":"Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: Theoretical and experimental approach","volume":"329","author":"Rebelo","year":"2021","journal-title":"Sens. Actuators B Chem."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"139273","DOI":"10.1016\/j.electacta.2021.139273","article-title":"Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation","volume":"397","author":"Rebelo","year":"2021","journal-title":"Electrochim. Acta"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"339410","DOI":"10.1016\/j.aca.2021.339410","article-title":"A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation","volume":"1194","author":"Rebelo","year":"2022","journal-title":"Anal. Chim. Acta"},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Nicholls, I.A., Golker, K., Olsson, G.D., Suriyanarayanan, S., and Wiklander, J.G. (2021). The use of computational methods for the development of molecularly imprinted polymers. Polymers, 13.","DOI":"10.3390\/polym13172841"},{"key":"ref_47","first-page":"19","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"James","year":"2015","journal-title":"SoftwareX"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","article-title":"Automatic atom type and bond type perception in molecular mechanical calculations","volume":"25","author":"Wang","year":"2006","journal-title":"J. Mol. Graph. Model."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"10400","DOI":"10.1038\/s41598-018-28546-z","article-title":"Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water","volume":"8","author":"Jung","year":"2018","journal-title":"Sci. Rep."},{"key":"ref_50","doi-asserted-by":"crossref","unstructured":"Salo-ahen, O.M.H., Alanko, I., Bhadane, R., Bonvin, A.M.J.J., Honorato, R.V., Hossain, S., Juffer, A.H., Kabedev, A., Lahtela-kakkonen, M., and Larsen, A.S. (2021). and Pharmaceutical Development. Processes, 9.","DOI":"10.3390\/pr9010071"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water liquid water","volume":"79","author":"Jorgensen","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref_52","first-page":"2158","article-title":"Software News and Update Packmol: A Package for Building Initial Configurations","volume":"30","author":"Andrade","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: A Linear Constraint Solver for Molecular Simulations","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1080\/00268978400101201","article-title":"A molecular dynamics method for simulations in the canonical ensemble","volume":"52","year":"1984","journal-title":"Mol. Phys."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distribution","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions in single crystals: A new molecular dynamics method","volume":"52","author":"Parrinelo","year":"1981","journal-title":"J. Appl. Phys."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1016\/0021-9991(74)90010-2","article-title":"Quiet High-Resolution Computer Models of a Plasma","volume":"14","author":"Hockney","year":"1974","journal-title":"J. Comput. Phys."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"14899","DOI":"10.1039\/C8CP01541D","article-title":"Influence of the anion on the properties of ionic liquid mixtures: A molecular dynamics study","volume":"20","author":"Voroshylova","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"111538","DOI":"10.1016\/j.molliq.2019.111538","article-title":"Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study","volume":"294","author":"Figueiredo","year":"2019","journal-title":"J. Mol. Liq."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"10906","DOI":"10.1021\/acs.jpcb.7b08251","article-title":"New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics","volume":"121","author":"Ferreira","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"ref_61","unstructured":"Mathew, A.S.J. (2021). Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents. Theoretical and Computational Approaches to Predicting Ionic Liquid Properties, Elsevier."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"33653","DOI":"10.1039\/C9RA07425B","article-title":"Enantioselective hyperporous molecularly imprinted thin film polymers","volume":"9","author":"Nilsson","year":"2019","journal-title":"RSC Adv."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1038\/379055a0","article-title":"Hydrogen-bond kinetics in liquid water","volume":"379","author":"Luzar","year":"1996","journal-title":"Lett. Nat."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"685","DOI":"10.1515\/pac-2013-1115","article-title":"Novel \u03c0-conjugated bio-based polymer, poly(3-amino-4-hydroxybenzoic acid),and its solvatochromism","volume":"86","author":"Kan","year":"2014","journal-title":"Pure Appl. Chem."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"9792","DOI":"10.1039\/D0TC01645D","article-title":"Upgrading the chemistry of \u03c0-conjugated polymers toward more sustainable materials","volume":"8","author":"Giraud","year":"2020","journal-title":"J. Mater. Chem. C"}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/27\/10\/3315\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T23:16:11Z","timestamp":1760138171000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/27\/10\/3315"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,5,21]]},"references-count":65,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2022,5]]}},"alternative-id":["molecules27103315"],"URL":"https:\/\/doi.org\/10.3390\/molecules27103315","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,5,21]]}}}